REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bar_1_A DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG YFLRILPDGT VDGTKDRSDQ HIQLQLAAES IGEVYIKSTE DATA SEQUENCE TGQFLAMDTD GLLYGSQTPN EECLFLERLE ENGYNTYISK KHAEKHWFVG DATA SEQUENCE LKKNGRSKLG PRTHFGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.309 177.300 0.015 0.000 1.155 11 P CA 0.000 63.103 63.100 0.006 0.000 0.800 11 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 12 K N 0.794 121.207 120.400 0.022 0.000 2.570 12 K HA 0.448 4.766 4.320 -0.002 0.000 0.256 12 K C -0.691 175.954 176.600 0.075 0.000 0.939 12 K CA -0.432 55.882 56.287 0.045 0.000 0.833 12 K CB 1.591 34.123 32.500 0.054 0.000 1.318 12 K HN 0.410 nan 8.250 nan 0.000 0.433 13 L N 3.181 124.469 121.223 0.108 0.000 2.483 13 L HA 0.161 4.500 4.340 -0.002 0.000 0.276 13 L C -0.228 176.835 176.870 0.321 0.000 1.213 13 L CA -0.325 54.646 54.840 0.217 0.000 0.843 13 L CB 0.170 42.387 42.059 0.263 0.000 1.107 13 L HN 0.418 nan 8.230 nan 0.000 0.487 14 L N 3.854 125.306 121.223 0.382 0.000 2.313 14 L HA 0.235 4.573 4.340 -0.002 0.000 0.273 14 L C -0.588 176.530 176.870 0.413 0.000 1.028 14 L CA -0.196 54.830 54.840 0.309 0.000 0.871 14 L CB 0.556 42.671 42.059 0.094 0.000 1.242 14 L HN 0.262 nan 8.230 nan 0.000 0.434 15 Y N 4.490 124.889 120.300 0.165 0.000 2.624 15 Y HA 0.173 4.725 4.550 0.004 0.000 0.354 15 Y C 0.366 176.260 175.900 -0.011 0.000 1.051 15 Y CA -0.210 57.793 58.100 -0.162 0.000 1.377 15 Y CB 0.304 38.624 38.460 -0.233 0.000 1.168 15 Y HN 0.669 nan 8.280 nan 0.000 0.525 16 C N 5.019 124.094 119.300 -0.374 0.000 2.632 16 C HA 0.129 4.588 4.460 -0.002 0.000 0.415 16 C C 1.910 176.364 174.990 -0.893 0.000 1.332 16 C CA 0.504 59.072 59.018 -0.750 0.000 1.874 16 C CB -0.324 27.093 27.740 -0.538 0.000 2.596 16 C HN 1.019 nan 8.230 nan 0.000 0.590 17 S N 3.664 118.993 115.700 -0.618 0.000 2.515 17 S HA -0.093 4.375 4.470 -0.002 0.000 0.231 17 S C 1.353 175.732 174.600 -0.368 0.000 0.987 17 S CA 1.351 59.299 58.200 -0.421 0.000 0.936 17 S CB -0.618 62.454 63.200 -0.214 0.000 0.766 17 S HN 0.932 nan 8.310 nan 0.000 0.528 18 N N 0.263 118.749 118.700 -0.358 0.000 2.097 18 N HA -0.009 4.730 4.740 -0.002 0.000 0.184 18 N C 1.601 177.018 175.510 -0.156 0.000 1.082 18 N CA 0.942 53.864 53.050 -0.213 0.000 0.909 18 N CB -0.461 37.932 38.487 -0.156 0.000 1.051 18 N HN 0.365 nan 8.380 nan 0.000 0.449 19 G N -1.612 107.162 108.800 -0.043 0.000 2.956 19 G HA2 0.249 4.207 3.960 -0.002 0.000 0.207 19 G HA3 0.249 4.207 3.960 -0.002 0.000 0.207 19 G C 0.690 175.376 174.900 -0.356 0.000 1.162 19 G CA 0.532 45.545 45.100 -0.144 0.000 0.796 19 G HN 0.781 nan 8.290 nan 0.000 0.527 20 G N -1.498 107.068 108.800 -0.391 0.000 2.141 20 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.242 20 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.242 20 G C 0.366 174.974 174.900 -0.486 0.000 0.982 20 G CA 0.149 44.970 45.100 -0.466 0.000 0.662 20 G HN 0.427 nan 8.290 nan 0.000 0.527 21 Y N -0.921 119.214 120.300 -0.274 0.000 2.183 21 Y HA 0.592 5.141 4.550 -0.002 0.000 0.380 21 Y C 0.842 176.575 175.900 -0.278 0.000 1.308 21 Y CA 0.081 58.111 58.100 -0.118 0.000 1.813 21 Y CB 0.289 38.743 38.460 -0.010 0.000 1.584 21 Y HN 0.060 nan 8.280 nan 0.000 0.665 22 F N 0.415 120.565 119.950 0.335 0.000 2.539 22 F HA 0.280 4.803 4.527 -0.005 0.000 0.328 22 F C -0.741 175.177 175.800 0.197 0.000 1.148 22 F CA -0.969 57.184 58.000 0.255 0.000 0.940 22 F CB 1.111 40.235 39.000 0.206 0.000 1.194 22 F HN 0.133 nan 8.300 nan 0.000 0.438 23 L N 5.082 126.487 121.223 0.304 0.000 2.615 23 L HA 0.066 4.405 4.340 -0.002 0.000 0.284 23 L C 0.074 177.020 176.870 0.128 0.000 1.237 23 L CA 0.761 55.686 54.840 0.143 0.000 0.905 23 L CB -0.031 42.008 42.059 -0.033 0.000 1.149 23 L HN 0.669 nan 8.230 nan 0.000 0.499 24 R N 6.716 127.265 120.500 0.082 0.000 2.500 24 R HA 0.378 4.716 4.340 -0.002 0.000 0.299 24 R C -1.331 174.980 176.300 0.019 0.000 1.038 24 R CA -0.596 55.550 56.100 0.076 0.000 0.903 24 R CB 0.667 31.030 30.300 0.104 0.000 1.177 24 R HN 0.720 nan 8.270 nan 0.000 0.455 25 I N 6.563 127.132 120.570 -0.002 0.000 2.337 25 I HA 0.159 4.327 4.170 -0.002 0.000 0.291 25 I C 0.575 176.632 176.117 -0.101 0.000 1.046 25 I CA -0.355 60.923 61.300 -0.036 0.000 1.324 25 I CB 0.926 38.904 38.000 -0.038 0.000 1.409 25 I HN 0.425 nan 8.210 nan 0.000 0.494 26 L N 8.260 129.400 121.223 -0.139 0.000 2.642 26 L HA 0.327 4.666 4.340 -0.002 0.000 0.229 26 L C -1.443 175.265 176.870 -0.271 0.000 1.179 26 L CA -1.154 53.499 54.840 -0.311 0.000 0.834 26 L CB 0.339 42.273 42.059 -0.207 0.000 1.515 26 L HN 0.353 nan 8.230 nan 0.000 0.512 27 P HA -0.028 nan 4.420 nan 0.000 0.238 27 P C 0.133 177.395 177.300 -0.064 0.000 1.183 27 P CA 0.462 63.473 63.100 -0.149 0.000 0.813 27 P CB 0.106 31.741 31.700 -0.109 0.000 0.944 28 D N -0.234 120.131 120.400 -0.059 0.000 2.325 28 D HA 0.071 4.710 4.640 -0.002 0.000 0.234 28 D C 1.301 177.603 176.300 0.004 0.000 1.122 28 D CA 0.326 54.315 54.000 -0.018 0.000 0.850 28 D CB -0.925 39.865 40.800 -0.015 0.000 0.921 28 D HN 0.181 nan 8.370 nan 0.000 0.513 29 G N -0.184 108.620 108.800 0.006 0.000 2.176 29 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.253 29 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.253 29 G C 0.405 175.344 174.900 0.065 0.000 0.979 29 G CA 0.393 45.532 45.100 0.064 0.000 0.641 29 G HN 0.459 nan 8.290 nan 0.000 0.530 30 T N 1.084 115.648 114.554 0.016 0.000 2.761 30 T HA 0.482 4.831 4.350 -0.002 0.000 0.296 30 T C 0.339 175.039 174.700 0.001 0.000 0.934 30 T CA 0.483 62.593 62.100 0.015 0.000 1.091 30 T CB 2.096 70.960 68.868 -0.006 0.000 0.896 30 T HN 1.243 nan 8.240 nan 0.000 0.515 31 V N 4.088 124.013 119.914 0.018 0.000 2.547 31 V HA 0.826 4.945 4.120 -0.002 0.000 0.299 31 V C -0.900 175.188 176.094 -0.011 0.000 1.040 31 V CA -0.497 61.803 62.300 0.000 0.000 0.913 31 V CB 1.590 33.414 31.823 0.002 0.000 0.992 31 V HN 1.048 nan 8.190 nan 0.000 0.449 32 D N 3.944 124.332 120.400 -0.021 0.000 3.650 32 D HA 0.541 5.180 4.640 -0.002 0.000 0.341 32 D C -0.212 176.052 176.300 -0.061 0.000 1.479 32 D CA 0.231 54.198 54.000 -0.055 0.000 0.963 32 D CB 1.092 41.855 40.800 -0.062 0.000 1.449 32 D HN 0.999 nan 8.370 nan 0.000 0.601 33 G N -1.646 107.055 108.800 -0.165 0.000 2.574 33 G HA2 0.554 4.513 3.960 -0.002 0.000 0.299 33 G HA3 0.554 4.513 3.960 -0.002 0.000 0.299 33 G C -1.451 173.498 174.900 0.081 0.000 1.298 33 G CA -0.471 44.566 45.100 -0.105 0.000 0.952 33 G HN 0.521 nan 8.290 nan 0.000 0.477 34 T N -0.607 114.190 114.554 0.405 0.000 2.912 34 T HA 0.402 4.751 4.350 -0.002 0.000 0.299 34 T C 0.398 175.437 174.700 0.566 0.000 1.052 34 T CA -0.636 61.756 62.100 0.487 0.000 0.996 34 T CB 1.628 70.664 68.868 0.280 0.000 1.070 34 T HN 0.347 nan 8.240 nan 0.000 0.465 35 K N 1.962 122.593 120.400 0.384 0.000 2.458 35 K HA 0.098 4.416 4.320 -0.002 0.000 0.194 35 K C -0.031 176.719 176.600 0.249 0.000 1.024 35 K CA -0.041 56.372 56.287 0.210 0.000 1.108 35 K CB 0.256 32.746 32.500 -0.017 0.000 0.846 35 K HN 0.446 nan 8.250 nan 0.000 0.518 36 D N 0.902 121.437 120.400 0.226 0.000 2.317 36 D HA 0.105 4.744 4.640 -0.002 0.000 0.234 36 D C 0.667 176.960 176.300 -0.012 0.000 1.112 36 D CA -0.098 53.964 54.000 0.103 0.000 0.840 36 D CB 0.856 41.706 40.800 0.084 0.000 1.078 36 D HN -0.045 nan 8.370 nan 0.000 0.486 37 R N 1.525 121.950 120.500 -0.124 0.000 2.073 37 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 37 R C 2.172 178.331 176.300 -0.235 0.000 1.120 37 R CA 1.218 57.096 56.100 -0.370 0.000 0.967 37 R CB -0.192 29.927 30.300 -0.303 0.000 0.862 37 R HN 0.514 nan 8.270 nan 0.000 0.436 38 S N 1.218 116.843 115.700 -0.125 0.000 2.387 38 S HA -0.186 4.283 4.470 -0.002 0.000 0.230 38 S C 0.889 175.438 174.600 -0.084 0.000 1.035 38 S CA 0.906 59.052 58.200 -0.090 0.000 1.014 38 S CB -0.503 62.665 63.200 -0.054 0.000 0.836 38 S HN 0.228 nan 8.310 nan 0.000 0.466 39 D N 1.191 121.554 120.400 -0.061 0.000 2.583 39 D HA 0.097 4.736 4.640 -0.002 0.000 0.232 39 D C 1.190 177.443 176.300 -0.078 0.000 1.128 39 D CA 1.134 55.109 54.000 -0.043 0.000 0.859 39 D CB 0.877 41.693 40.800 0.027 0.000 1.169 39 D HN 0.638 nan 8.370 nan 0.000 0.481 40 Q N 3.693 123.408 119.800 -0.141 0.000 2.408 40 Q HA -0.065 4.274 4.340 -0.002 0.000 0.205 40 Q C 1.565 177.503 176.000 -0.103 0.000 0.919 40 Q CA 0.672 56.385 55.803 -0.150 0.000 0.932 40 Q CB -0.366 28.251 28.738 -0.201 0.000 1.058 40 Q HN 0.617 nan 8.270 nan 0.000 0.517 41 H N 0.186 119.245 119.070 -0.018 0.000 2.563 41 H HA 0.105 4.660 4.556 -0.002 0.000 0.272 41 H C 1.680 177.005 175.328 -0.005 0.000 1.005 41 H CA 0.937 56.977 56.048 -0.012 0.000 1.171 41 H CB 0.165 29.927 29.762 -0.000 0.000 1.351 41 H HN 0.798 nan 8.280 nan 0.000 0.602 42 I N -1.692 118.933 120.570 0.091 0.000 4.018 42 I HA 0.129 4.298 4.170 -0.002 0.000 0.337 42 I C -0.288 175.851 176.117 0.037 0.000 1.327 42 I CA -0.143 61.202 61.300 0.076 0.000 1.100 42 I CB 0.171 38.221 38.000 0.083 0.000 1.025 42 I HN -0.117 nan 8.210 nan 0.000 0.396 43 Q N 3.303 123.107 119.800 0.007 0.000 2.472 43 Q HA 0.456 4.795 4.340 -0.002 0.000 0.227 43 Q C -0.870 175.127 176.000 -0.005 0.000 1.156 43 Q CA -0.079 55.720 55.803 -0.007 0.000 0.924 43 Q CB 1.099 29.821 28.738 -0.028 0.000 1.354 43 Q HN 0.461 nan 8.270 nan 0.000 0.525 44 L N 1.822 123.045 121.223 0.001 0.000 2.352 44 L HA 0.394 4.732 4.340 -0.002 0.000 0.269 44 L C 0.218 177.078 176.870 -0.016 0.000 1.034 44 L CA -0.684 54.143 54.840 -0.021 0.000 0.806 44 L CB 1.089 43.122 42.059 -0.043 0.000 1.244 44 L HN 0.464 nan 8.230 nan 0.000 0.447 45 Q N 1.870 121.658 119.800 -0.021 0.000 2.353 45 Q HA 0.698 5.037 4.340 -0.002 0.000 0.268 45 Q C -1.788 174.224 176.000 0.020 0.000 1.045 45 Q CA -0.824 54.980 55.803 0.001 0.000 0.811 45 Q CB 2.098 30.836 28.738 -0.001 0.000 1.305 45 Q HN 0.508 nan 8.270 nan 0.000 0.447 46 L N 2.228 123.472 121.223 0.036 0.000 2.309 46 L HA 0.863 5.202 4.340 -0.002 0.000 0.282 46 L C -0.491 176.443 176.870 0.107 0.000 1.036 46 L CA -0.469 54.410 54.840 0.065 0.000 0.806 46 L CB 1.906 43.987 42.059 0.038 0.000 1.220 46 L HN 0.857 nan 8.230 nan 0.000 0.429 47 A N 2.234 125.159 122.820 0.174 0.000 2.413 47 A HA 0.937 5.255 4.320 -0.002 0.000 0.307 47 A C -0.897 176.819 177.584 0.220 0.000 1.087 47 A CA -0.577 51.577 52.037 0.195 0.000 0.750 47 A CB 1.703 20.851 19.000 0.246 0.000 1.296 47 A HN 0.712 nan 8.150 nan 0.000 0.423 48 A N 1.109 124.032 122.820 0.172 0.000 2.267 48 A HA 0.604 4.923 4.320 -0.002 0.000 0.315 48 A C -0.267 177.397 177.584 0.134 0.000 1.297 48 A CA -0.371 51.744 52.037 0.130 0.000 0.865 48 A CB 0.402 19.457 19.000 0.091 0.000 1.165 48 A HN 0.635 nan 8.150 nan 0.000 0.513 49 E N 2.321 122.582 120.200 0.101 0.000 1.972 49 E HA 0.478 4.826 4.350 -0.002 0.000 0.292 49 E C 0.662 177.280 176.600 0.030 0.000 1.193 49 E CA 1.302 57.771 56.400 0.114 0.000 1.228 49 E CB -0.527 29.224 29.700 0.086 0.000 1.167 49 E HN 1.333 nan 8.360 nan 0.000 0.479 50 S N 0.811 116.536 115.700 0.041 0.000 4.150 50 S HA -0.184 4.285 4.470 -0.002 0.000 0.643 50 S C -0.047 174.567 174.600 0.023 0.000 1.100 50 S CA -0.090 58.124 58.200 0.022 0.000 1.273 50 S CB -1.184 62.017 63.200 0.001 0.000 0.323 50 S HN 0.490 nan 8.310 nan 0.000 1.774 51 I N 0.585 121.166 120.570 0.018 0.000 2.365 51 I HA 0.614 4.783 4.170 -0.002 0.000 0.291 51 I C 1.344 177.474 176.117 0.021 0.000 1.004 51 I CA 1.274 62.589 61.300 0.024 0.000 1.311 51 I CB 0.715 38.727 38.000 0.021 0.000 1.401 51 I HN 2.634 nan 8.210 nan 0.000 0.491 52 G N 4.817 113.637 108.800 0.033 0.000 2.253 52 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.251 52 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.251 52 G C 0.010 174.935 174.900 0.041 0.000 0.998 52 G CA 0.237 45.359 45.100 0.036 0.000 0.621 52 G HN 0.710 nan 8.290 nan 0.000 0.524 53 E N 0.180 120.391 120.200 0.019 0.000 2.151 53 E HA 0.623 4.972 4.350 -0.002 0.000 0.275 53 E C -0.717 175.868 176.600 -0.026 0.000 0.936 53 E CA -0.667 55.724 56.400 -0.015 0.000 0.777 53 E CB 2.863 32.518 29.700 -0.074 0.000 1.108 53 E HN 0.109 nan 8.360 nan 0.000 0.401 54 V N 3.253 123.161 119.914 -0.010 0.000 2.960 54 V HA 0.404 4.522 4.120 -0.002 0.000 0.315 54 V C -1.352 174.665 176.094 -0.129 0.000 1.087 54 V CA -0.705 61.602 62.300 0.012 0.000 0.982 54 V CB 1.666 33.583 31.823 0.156 0.000 1.039 54 V HN 0.569 nan 8.190 nan 0.000 0.437 55 Y N 2.808 123.185 120.300 0.128 0.000 2.509 55 Y HA 0.714 5.262 4.550 -0.003 0.000 0.341 55 Y C -0.093 175.890 175.900 0.137 0.000 1.038 55 Y CA -0.886 57.308 58.100 0.156 0.000 1.089 55 Y CB 1.929 40.492 38.460 0.171 0.000 1.241 55 Y HN 0.356 nan 8.280 nan 0.000 0.468 56 I N 3.546 124.341 120.570 0.376 0.000 2.468 56 I HA 0.377 4.546 4.170 -0.002 0.000 0.285 56 I C -1.254 174.949 176.117 0.144 0.000 1.039 56 I CA -0.719 60.661 61.300 0.133 0.000 1.074 56 I CB 1.509 39.446 38.000 -0.104 0.000 1.228 56 I HN 0.493 nan 8.210 nan 0.000 0.436 57 K N 3.498 123.906 120.400 0.014 0.000 2.464 57 K HA 0.584 4.903 4.320 -0.002 0.000 0.253 57 K C -0.735 175.764 176.600 -0.169 0.000 0.933 57 K CA -0.703 55.472 56.287 -0.187 0.000 0.801 57 K CB 2.037 34.181 32.500 -0.593 0.000 1.271 57 K HN 0.306 nan 8.250 nan 0.000 0.430 58 S N 1.040 116.638 115.700 -0.171 0.000 2.546 58 S HA -0.011 4.458 4.470 -0.002 0.000 0.290 58 S C 0.532 175.068 174.600 -0.108 0.000 1.290 58 S CA -0.068 58.074 58.200 -0.097 0.000 1.069 58 S CB 0.389 63.555 63.200 -0.057 0.000 0.846 58 S HN 0.671 nan 8.310 nan 0.000 0.495 59 T N 3.382 117.899 114.554 -0.062 0.000 3.035 59 T HA 0.012 4.361 4.350 -0.002 0.000 0.259 59 T C 1.662 176.335 174.700 -0.045 0.000 1.078 59 T CA 0.731 62.795 62.100 -0.059 0.000 1.132 59 T CB -0.078 68.765 68.868 -0.042 0.000 0.900 59 T HN 0.663 nan 8.240 nan 0.000 0.480 60 E N 1.190 121.377 120.200 -0.021 0.000 2.016 60 E HA -0.076 4.272 4.350 -0.002 0.000 0.190 60 E C 2.308 178.913 176.600 0.009 0.000 0.985 60 E CA 1.812 58.211 56.400 -0.002 0.000 0.802 60 E CB -0.276 29.450 29.700 0.044 0.000 0.762 60 E HN 0.464 nan 8.360 nan 0.000 0.448 61 T N -3.293 111.271 114.554 0.017 0.000 3.023 61 T HA 0.279 4.628 4.350 -0.002 0.000 0.253 61 T C 1.325 175.982 174.700 -0.072 0.000 1.038 61 T CA 0.781 62.878 62.100 -0.006 0.000 0.962 61 T CB 0.215 69.091 68.868 0.013 0.000 1.018 61 T HN 0.382 nan 8.240 nan 0.000 0.521 62 G N 1.256 109.975 108.800 -0.135 0.000 2.155 62 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 62 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 62 G C -0.095 174.581 174.900 -0.374 0.000 0.983 62 G CA 0.449 45.396 45.100 -0.256 0.000 0.676 62 G HN 0.705 nan 8.290 nan 0.000 0.528 63 Q N -1.461 118.190 119.800 -0.247 0.000 2.407 63 Q HA 0.678 5.017 4.340 -0.002 0.000 0.214 63 Q C -0.327 175.471 176.000 -0.336 0.000 1.043 63 Q CA -0.202 55.490 55.803 -0.186 0.000 0.983 63 Q CB 0.508 29.214 28.738 -0.054 0.000 1.211 63 Q HN 0.234 nan 8.270 nan 0.000 0.564 64 F N 0.349 120.287 119.950 -0.020 0.000 2.522 64 F HA 0.302 4.827 4.527 -0.002 0.000 0.324 64 F C -0.280 175.489 175.800 -0.052 0.000 1.077 64 F CA -0.910 57.080 58.000 -0.016 0.000 0.944 64 F CB 1.029 40.025 39.000 -0.007 0.000 1.175 64 F HN 0.324 nan 8.300 nan 0.000 0.468 65 L N 2.652 124.008 121.223 0.221 0.000 2.439 65 L HA 0.665 5.004 4.340 -0.002 0.000 0.269 65 L C -0.246 176.688 176.870 0.106 0.000 1.179 65 L CA 0.129 55.038 54.840 0.115 0.000 0.828 65 L CB 0.263 42.391 42.059 0.114 0.000 1.106 65 L HN 0.736 nan 8.230 nan 0.000 0.467 66 A N 5.460 128.216 122.820 -0.107 0.000 2.601 66 A HA 0.688 5.007 4.320 -0.002 0.000 0.291 66 A C -1.361 176.155 177.584 -0.113 0.000 1.075 66 A CA -0.607 51.262 52.037 -0.280 0.000 0.671 66 A CB 1.226 19.656 19.000 -0.950 0.000 1.277 66 A HN 0.711 nan 8.150 nan 0.000 0.417 67 M N 2.124 121.787 119.600 0.105 0.000 2.106 67 M HA 0.344 4.823 4.480 -0.002 0.000 0.288 67 M C -1.048 175.474 176.300 0.370 0.000 0.941 67 M CA -0.540 54.938 55.300 0.297 0.000 0.934 67 M CB 0.907 33.699 32.600 0.321 0.000 1.551 67 M HN 0.874 nan 8.290 nan 0.000 0.437 68 D N 2.309 122.955 120.400 0.409 0.000 2.123 68 D HA -0.118 4.520 4.640 -0.002 0.000 0.230 68 D C 1.127 177.576 176.300 0.250 0.000 1.406 68 D CA 1.347 55.493 54.000 0.244 0.000 0.896 68 D CB 0.619 41.478 40.800 0.098 0.000 1.365 68 D HN 0.757 nan 8.370 nan 0.000 0.543 69 T N -3.142 111.548 114.554 0.226 0.000 3.086 69 T HA 0.058 4.407 4.350 -0.002 0.000 0.250 69 T C 0.764 175.628 174.700 0.273 0.000 1.074 69 T CA -0.052 62.258 62.100 0.349 0.000 0.988 69 T CB 0.256 69.295 68.868 0.285 0.000 0.988 69 T HN 0.136 nan 8.240 nan 0.000 0.530 70 D N 1.425 121.863 120.400 0.062 0.000 2.367 70 D HA 0.223 4.862 4.640 -0.002 0.000 0.207 70 D C 1.520 177.583 176.300 -0.394 0.000 1.034 70 D CA 0.764 54.714 54.000 -0.084 0.000 0.861 70 D CB 0.244 41.011 40.800 -0.056 0.000 0.943 70 D HN 0.595 nan 8.370 nan 0.000 0.515 71 G N 1.526 110.095 108.800 -0.385 0.000 2.203 71 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.231 71 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.231 71 G C -0.266 174.503 174.900 -0.218 0.000 1.058 71 G CA -0.061 44.687 45.100 -0.587 0.000 0.781 71 G HN 0.259 nan 8.290 nan 0.000 0.496 72 L N 1.012 122.214 121.223 -0.035 0.000 2.276 72 L HA 0.732 5.071 4.340 -0.002 0.000 0.286 72 L C 0.438 177.412 176.870 0.173 0.000 1.024 72 L CA -1.268 53.593 54.840 0.034 0.000 0.826 72 L CB 0.802 42.878 42.059 0.028 0.000 1.211 72 L HN 0.074 nan 8.230 nan 0.000 0.422 73 L N 6.643 127.944 121.223 0.130 0.000 2.615 73 L HA 0.048 4.386 4.340 -0.002 0.000 0.284 73 L C -0.375 176.621 176.870 0.210 0.000 1.237 73 L CA 0.941 55.871 54.840 0.151 0.000 0.905 73 L CB -0.892 41.212 42.059 0.075 0.000 1.149 73 L HN 0.708 nan 8.230 nan 0.000 0.499 74 Y N 0.236 120.591 120.300 0.092 0.000 2.581 74 Y HA 0.729 5.278 4.550 -0.002 0.000 0.337 74 Y C 0.055 176.007 175.900 0.087 0.000 1.108 74 Y CA -1.657 56.482 58.100 0.065 0.000 1.033 74 Y CB 1.161 39.655 38.460 0.056 0.000 1.318 74 Y HN 0.615 nan 8.280 nan 0.000 0.459 75 G N 1.585 110.491 108.800 0.176 0.000 2.333 75 G HA2 0.440 4.398 3.960 -0.002 0.000 0.290 75 G HA3 0.440 4.398 3.960 -0.002 0.000 0.290 75 G C -0.800 174.229 174.900 0.216 0.000 1.150 75 G CA -0.214 44.933 45.100 0.078 0.000 0.895 75 G HN 0.979 nan 8.290 nan 0.000 0.444 76 S N 2.246 118.025 115.700 0.131 0.000 2.472 76 S HA 0.263 4.731 4.470 -0.002 0.000 0.303 76 S C 1.023 175.770 174.600 0.244 0.000 1.099 76 S CA -0.687 57.682 58.200 0.281 0.000 1.077 76 S CB 2.007 65.377 63.200 0.283 0.000 1.031 76 S HN 0.523 nan 8.310 nan 0.000 0.487 77 Q N 2.292 122.211 119.800 0.198 0.000 2.124 77 Q HA 0.020 4.358 4.340 -0.002 0.000 0.202 77 Q C 1.167 177.305 176.000 0.230 0.000 0.977 77 Q CA 1.955 57.850 55.803 0.153 0.000 0.850 77 Q CB -0.939 27.862 28.738 0.105 0.000 0.901 77 Q HN 0.988 nan 8.270 nan 0.000 0.429 78 T N 2.108 116.804 114.554 0.237 0.000 2.841 78 T HA 0.498 4.847 4.350 -0.002 0.000 0.283 78 T C -2.664 172.059 174.700 0.038 0.000 1.000 78 T CA -2.331 59.891 62.100 0.203 0.000 0.977 78 T CB 1.600 70.520 68.868 0.088 0.000 0.979 78 T HN -0.244 nan 8.240 nan 0.000 0.446 79 P HA 0.277 nan 4.420 nan 0.000 0.267 79 P C -0.866 176.259 177.300 -0.293 0.000 1.200 79 P CA -0.080 62.550 63.100 -0.782 0.000 0.772 79 P CB 0.780 31.668 31.700 -1.354 0.000 0.855 80 N N -0.813 117.787 118.700 -0.168 0.000 3.449 80 N HA 0.212 4.951 4.740 -0.002 0.000 0.312 80 N C 1.051 176.537 175.510 -0.041 0.000 1.557 80 N CA -0.143 52.868 53.050 -0.065 0.000 0.864 80 N CB -0.798 37.681 38.487 -0.012 0.000 1.799 80 N HN 0.211 nan 8.380 nan 0.000 0.554 81 E N -0.305 119.875 120.200 -0.033 0.000 2.273 81 E HA -0.174 4.175 4.350 -0.002 0.000 0.198 81 E C 0.894 177.446 176.600 -0.080 0.000 1.002 81 E CA 1.861 58.226 56.400 -0.058 0.000 0.828 81 E CB -0.926 28.744 29.700 -0.050 0.000 0.747 81 E HN 0.683 nan 8.360 nan 0.000 0.491 82 E N -1.434 118.745 120.200 -0.036 0.000 2.474 82 E HA 0.117 4.465 4.350 -0.002 0.000 0.195 82 E C 1.432 177.911 176.600 -0.202 0.000 1.039 82 E CA 0.208 56.577 56.400 -0.051 0.000 0.881 82 E CB 0.204 29.985 29.700 0.135 0.000 0.970 82 E HN 0.571 nan 8.360 nan 0.000 0.486 83 C N 0.853 120.055 119.300 -0.164 0.000 2.696 83 C HA 0.200 4.659 4.460 -0.002 0.000 0.264 83 C C 0.796 175.636 174.990 -0.249 0.000 1.288 83 C CA -0.518 58.426 59.018 -0.124 0.000 1.717 83 C CB -0.816 26.927 27.740 0.005 0.000 1.893 83 C HN 0.253 nan 8.230 nan 0.000 0.577 84 L N 0.890 121.850 121.223 -0.439 0.000 2.326 84 L HA 0.460 4.799 4.340 -0.002 0.000 0.278 84 L C -0.688 175.818 176.870 -0.607 0.000 1.092 84 L CA 0.647 55.162 54.840 -0.542 0.000 0.810 84 L CB 0.250 42.063 42.059 -0.409 0.000 1.153 84 L HN 0.077 nan 8.230 nan 0.000 0.439 85 F N 3.883 123.742 119.950 -0.151 0.000 2.569 85 F HA 0.367 4.893 4.527 -0.001 0.000 0.312 85 F C -0.231 175.587 175.800 0.030 0.000 1.109 85 F CA -0.830 57.167 58.000 -0.005 0.000 0.919 85 F CB 1.489 40.538 39.000 0.080 0.000 1.211 85 F HN 0.129 nan 8.300 nan 0.000 0.446 86 L N 2.530 123.897 121.223 0.241 0.000 2.452 86 L HA 0.263 4.602 4.340 -0.002 0.000 0.267 86 L C -0.077 176.895 176.870 0.169 0.000 1.188 86 L CA 0.407 55.326 54.840 0.132 0.000 0.821 86 L CB 1.219 43.312 42.059 0.056 0.000 1.102 86 L HN 0.753 nan 8.230 nan 0.000 0.470 87 E N 3.445 123.702 120.200 0.095 0.000 2.255 87 E HA 0.352 4.701 4.350 -0.002 0.000 0.256 87 E C -1.209 175.375 176.600 -0.027 0.000 0.887 87 E CA -0.657 55.742 56.400 -0.001 0.000 0.782 87 E CB 1.121 30.907 29.700 0.143 0.000 1.214 87 E HN 0.560 nan 8.360 nan 0.000 0.417 88 R N 2.640 123.105 120.500 -0.059 0.000 2.532 88 R HA 0.428 4.766 4.340 -0.002 0.000 0.295 88 R C -0.443 175.863 176.300 0.009 0.000 0.968 88 R CA -1.049 55.062 56.100 0.019 0.000 0.916 88 R CB 1.236 31.595 30.300 0.098 0.000 1.124 88 R HN 0.260 nan 8.270 nan 0.000 0.463 89 L N 2.797 124.044 121.223 0.040 0.000 2.397 89 L HA 0.263 4.602 4.340 -0.002 0.000 0.263 89 L C -0.178 176.737 176.870 0.075 0.000 1.136 89 L CA -0.411 54.458 54.840 0.048 0.000 1.019 89 L CB -0.441 41.647 42.059 0.048 0.000 1.352 89 L HN 0.482 nan 8.230 nan 0.000 0.420 90 E N 1.537 121.790 120.200 0.088 0.000 2.589 90 E HA -0.138 4.210 4.350 -0.002 0.000 0.266 90 E C 0.942 177.592 176.600 0.083 0.000 1.387 90 E CA 0.412 56.870 56.400 0.096 0.000 1.155 90 E CB 0.504 30.232 29.700 0.047 0.000 0.967 90 E HN 0.629 nan 8.360 nan 0.000 0.529 91 E N -0.276 119.963 120.200 0.064 0.000 2.060 91 E HA -0.087 4.261 4.350 -0.002 0.000 0.189 91 E C 1.185 177.821 176.600 0.061 0.000 0.974 91 E CA 0.899 57.331 56.400 0.054 0.000 0.808 91 E CB -0.119 29.604 29.700 0.037 0.000 0.768 91 E HN 0.420 nan 8.360 nan 0.000 0.453 92 N N -0.030 118.694 118.700 0.041 0.000 2.651 92 N HA -0.061 4.678 4.740 -0.002 0.000 0.193 92 N C 1.052 176.710 175.510 0.248 0.000 1.149 92 N CA 1.100 54.197 53.050 0.078 0.000 0.933 92 N CB -0.182 38.254 38.487 -0.085 0.000 0.974 92 N HN 0.275 nan 8.380 nan 0.000 0.448 93 G N -2.263 106.660 108.800 0.205 0.000 2.176 93 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.232 93 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.232 93 G C -0.456 174.552 174.900 0.179 0.000 0.986 93 G CA -0.165 45.039 45.100 0.172 0.000 0.643 93 G HN 0.320 nan 8.290 nan 0.000 0.522 94 Y N 1.704 122.008 120.300 0.008 0.000 2.320 94 Y HA 0.527 5.076 4.550 -0.001 0.000 0.324 94 Y C 1.155 177.060 175.900 0.009 0.000 1.190 94 Y CA -0.971 57.139 58.100 0.016 0.000 1.215 94 Y CB 0.611 39.053 38.460 -0.030 0.000 1.221 94 Y HN 0.121 nan 8.280 nan 0.000 0.486 95 N N -0.024 118.765 118.700 0.148 0.000 2.476 95 N HA 0.426 5.164 4.740 -0.002 0.000 0.287 95 N C -0.981 174.531 175.510 0.005 0.000 1.262 95 N CA -0.186 52.875 53.050 0.019 0.000 0.980 95 N CB 1.227 39.681 38.487 -0.056 0.000 1.163 95 N HN 0.443 nan 8.380 nan 0.000 0.592 96 T N 0.918 115.334 114.554 -0.230 0.000 3.578 96 T HA 0.262 4.611 4.350 -0.002 0.000 0.343 96 T C -1.774 172.746 174.700 -0.300 0.000 1.126 96 T CA -0.470 61.617 62.100 -0.022 0.000 1.092 96 T CB 0.051 69.048 68.868 0.214 0.000 1.160 96 T HN 0.238 nan 8.240 nan 0.000 0.469 97 Y N 3.673 124.127 120.300 0.257 0.000 2.353 97 Y HA 0.600 5.148 4.550 -0.004 0.000 0.340 97 Y C 0.429 176.417 175.900 0.146 0.000 0.972 97 Y CA -0.992 57.166 58.100 0.098 0.000 1.157 97 Y CB 0.704 39.030 38.460 -0.224 0.000 1.157 97 Y HN 0.493 nan 8.280 nan 0.000 0.495 98 I N 2.876 123.552 120.570 0.175 0.000 2.315 98 I HA 0.140 4.308 4.170 -0.002 0.000 0.291 98 I C 0.372 176.682 176.117 0.321 0.000 1.006 98 I CA -0.534 60.787 61.300 0.034 0.000 1.265 98 I CB 1.128 38.973 38.000 -0.257 0.000 1.387 98 I HN 0.612 nan 8.210 nan 0.000 0.475 99 S N 6.558 122.535 115.700 0.461 0.000 2.626 99 S HA -0.052 4.417 4.470 -0.002 0.000 0.303 99 S C 1.211 175.846 174.600 0.058 0.000 1.256 99 S CA 0.204 58.594 58.200 0.316 0.000 1.069 99 S CB 0.530 63.972 63.200 0.403 0.000 0.807 99 S HN 0.698 nan 8.310 nan 0.000 0.500 100 K N 3.833 124.162 120.400 -0.119 0.000 1.980 100 K HA -0.092 4.226 4.320 -0.002 0.000 0.208 100 K C 2.061 178.563 176.600 -0.163 0.000 1.043 100 K CA 1.594 57.808 56.287 -0.122 0.000 0.938 100 K CB -0.455 31.949 32.500 -0.159 0.000 0.724 100 K HN 0.805 nan 8.250 nan 0.000 0.438 101 K N 0.195 120.464 120.400 -0.219 0.000 2.304 101 K HA -0.185 4.133 4.320 -0.002 0.000 0.204 101 K C 0.524 176.754 176.600 -0.617 0.000 1.044 101 K CA 1.564 57.608 56.287 -0.405 0.000 0.932 101 K CB -0.073 32.159 32.500 -0.448 0.000 0.735 101 K HN 0.371 nan 8.250 nan 0.000 0.468 102 H N -1.972 116.952 119.070 -0.244 0.000 2.587 102 H HA 0.268 4.823 4.556 -0.002 0.000 0.245 102 H C 0.555 175.644 175.328 -0.399 0.000 1.238 102 H CA 0.277 56.046 56.048 -0.465 0.000 0.963 102 H CB 0.999 30.306 29.762 -0.758 0.000 1.904 102 H HN 0.225 nan 8.280 nan 0.000 0.584 103 A N 1.037 123.742 122.820 -0.193 0.000 1.968 103 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 103 A C 2.393 179.798 177.584 -0.300 0.000 1.169 103 A CA 1.589 53.521 52.037 -0.175 0.000 0.638 103 A CB -0.388 18.539 19.000 -0.122 0.000 0.812 103 A HN 0.565 nan 8.150 nan 0.000 0.446 104 E N 0.833 120.841 120.200 -0.321 0.000 2.130 104 E HA -0.226 4.122 4.350 -0.002 0.000 0.196 104 E C 1.478 177.775 176.600 -0.505 0.000 0.998 104 E CA 1.824 58.014 56.400 -0.350 0.000 0.806 104 E CB -0.779 28.754 29.700 -0.279 0.000 0.738 104 E HN 0.818 nan 8.360 nan 0.000 0.459 105 K N -0.659 119.412 120.400 -0.547 0.000 2.699 105 K HA 0.361 4.679 4.320 -0.002 0.000 0.210 105 K C -0.622 175.779 176.600 -0.331 0.000 1.076 105 K CA -0.183 55.813 56.287 -0.486 0.000 1.109 105 K CB -0.474 31.757 32.500 -0.449 0.000 0.862 105 K HN 0.544 nan 8.250 nan 0.000 0.470 106 H N -0.053 118.968 119.070 -0.082 0.000 2.385 106 H HA -0.190 4.365 4.556 -0.002 0.000 0.319 106 H C -1.088 174.393 175.328 0.255 0.000 0.985 106 H CA -0.067 55.968 56.048 -0.023 0.000 1.067 106 H CB -0.796 29.059 29.762 0.156 0.000 1.610 106 H HN 0.355 nan 8.280 nan 0.000 0.361 107 W N 2.872 124.188 121.300 0.026 0.000 2.317 107 W HA 0.327 4.985 4.660 -0.003 0.000 0.327 107 W C -0.369 176.233 176.519 0.138 0.000 1.036 107 W CA -0.717 56.703 57.345 0.123 0.000 1.419 107 W CB -0.385 29.109 29.460 0.057 0.000 1.253 107 W HN 0.155 nan 8.180 nan 0.000 0.392 108 F N 1.543 121.716 119.950 0.371 0.000 2.380 108 F HA 0.403 4.928 4.527 -0.003 0.000 0.321 108 F C 0.582 176.525 175.800 0.237 0.000 1.103 108 F CA -1.079 57.100 58.000 0.297 0.000 1.067 108 F CB 0.478 39.621 39.000 0.238 0.000 1.265 108 F HN -0.311 nan 8.300 nan 0.000 0.517 109 V N 1.763 121.906 119.914 0.383 0.000 2.408 109 V HA 0.632 4.751 4.120 -0.002 0.000 0.267 109 V C 0.395 176.719 176.094 0.384 0.000 1.047 109 V CA -0.081 62.337 62.300 0.197 0.000 0.937 109 V CB 0.241 31.978 31.823 -0.144 0.000 0.999 109 V HN 0.886 nan 8.190 nan 0.000 0.472 110 G N 4.360 113.342 108.800 0.304 0.000 2.695 110 G HA2 0.719 4.677 3.960 -0.002 0.000 0.290 110 G HA3 0.719 4.677 3.960 -0.002 0.000 0.290 110 G C -2.053 172.973 174.900 0.211 0.000 1.410 110 G CA -0.633 44.666 45.100 0.332 0.000 0.844 110 G HN 0.375 nan 8.290 nan 0.000 0.478 111 L N 0.072 121.370 121.223 0.124 0.000 2.354 111 L HA 0.579 4.918 4.340 -0.002 0.000 0.264 111 L C 0.348 177.194 176.870 -0.040 0.000 1.008 111 L CA -0.957 53.897 54.840 0.023 0.000 0.819 111 L CB 2.147 44.214 42.059 0.014 0.000 1.339 111 L HN 0.600 nan 8.230 nan 0.000 0.420 112 K N 1.076 121.436 120.400 -0.066 0.000 2.240 112 K HA 0.385 4.704 4.320 -0.002 0.000 0.237 112 K C 0.443 177.043 176.600 0.000 0.000 1.027 112 K CA -0.823 55.439 56.287 -0.042 0.000 0.937 112 K CB 1.074 33.550 32.500 -0.040 0.000 1.171 112 K HN 0.321 nan 8.250 nan 0.000 0.479 113 K N 1.042 121.462 120.400 0.035 0.000 2.147 113 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 113 K C 1.335 178.062 176.600 0.212 0.000 1.049 113 K CA 1.668 58.025 56.287 0.116 0.000 0.936 113 K CB -0.105 32.420 32.500 0.042 0.000 0.722 113 K HN 0.525 nan 8.250 nan 0.000 0.446 114 N N -0.714 118.039 118.700 0.088 0.000 2.370 114 N HA 0.012 4.751 4.740 -0.002 0.000 0.198 114 N C 0.869 176.351 175.510 -0.046 0.000 1.156 114 N CA 0.972 54.078 53.050 0.093 0.000 0.839 114 N CB 0.583 39.089 38.487 0.032 0.000 0.989 114 N HN 0.258 nan 8.380 nan 0.000 0.468 115 G N 0.113 108.646 108.800 -0.446 0.000 2.527 115 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 115 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 115 G C 0.266 174.877 174.900 -0.482 0.000 1.177 115 G CA 0.046 44.512 45.100 -1.056 0.000 0.695 115 G HN 0.443 nan 8.290 nan 0.000 0.517 116 R N 1.840 122.202 120.500 -0.230 0.000 2.919 116 R HA 0.366 4.704 4.340 -0.002 0.000 0.271 116 R C 1.357 177.584 176.300 -0.121 0.000 0.995 116 R CA 0.842 56.860 56.100 -0.136 0.000 1.158 116 R CB -0.346 29.907 30.300 -0.079 0.000 1.071 116 R HN 0.953 nan 8.270 nan 0.000 0.476 117 S N -0.066 115.594 115.700 -0.067 0.000 2.671 117 S HA 0.355 4.823 4.470 -0.002 0.000 0.272 117 S C -0.077 174.508 174.600 -0.024 0.000 1.174 117 S CA -0.611 57.571 58.200 -0.030 0.000 1.004 117 S CB 1.425 64.622 63.200 -0.005 0.000 1.077 117 S HN 0.421 nan 8.310 nan 0.000 0.553 118 K N 0.507 120.907 120.400 -0.001 0.000 2.345 118 K HA 0.424 4.743 4.320 -0.002 0.000 0.255 118 K C -0.851 175.725 176.600 -0.040 0.000 0.934 118 K CA -0.582 55.697 56.287 -0.013 0.000 0.801 118 K CB 1.223 33.732 32.500 0.015 0.000 1.137 118 K HN 0.601 nan 8.250 nan 0.000 0.424 119 L N 2.582 123.753 121.223 -0.087 0.000 2.490 119 L HA -0.037 4.302 4.340 -0.002 0.000 0.274 119 L C 1.839 178.537 176.870 -0.287 0.000 1.201 119 L CA 0.306 55.037 54.840 -0.181 0.000 0.869 119 L CB 0.576 42.518 42.059 -0.195 0.000 1.123 119 L HN 0.992 nan 8.230 nan 0.000 0.484 120 G N 3.915 112.425 108.800 -0.484 0.000 2.529 120 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.219 120 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.219 120 G C -0.746 173.638 174.900 -0.860 0.000 1.177 120 G CA 0.778 45.496 45.100 -0.636 0.000 0.773 120 G HN 0.635 nan 8.290 nan 0.000 0.573 121 P HA -0.099 nan 4.420 nan 0.000 0.218 121 P C 1.325 178.589 177.300 -0.059 0.000 1.148 121 P CA 0.987 63.834 63.100 -0.422 0.000 0.822 121 P CB -0.014 31.542 31.700 -0.240 0.000 0.784 122 R N -0.009 120.436 120.500 -0.091 0.000 2.363 122 R HA 0.144 4.482 4.340 -0.002 0.000 0.236 122 R C 0.700 177.048 176.300 0.080 0.000 0.966 122 R CA 0.399 56.511 56.100 0.021 0.000 1.100 122 R CB -1.043 29.253 30.300 -0.006 0.000 1.125 122 R HN 0.306 nan 8.270 nan 0.000 0.514 123 T N -1.659 112.970 114.554 0.125 0.000 2.902 123 T HA 0.399 4.747 4.350 -0.002 0.000 0.280 123 T C -0.584 174.277 174.700 0.269 0.000 0.992 123 T CA -0.616 61.592 62.100 0.179 0.000 1.015 123 T CB 1.913 70.930 68.868 0.247 0.000 1.044 123 T HN 0.336 nan 8.240 nan 0.000 0.520 124 H N -0.336 118.783 119.070 0.082 0.000 3.087 124 H HA 0.418 4.972 4.556 -0.002 0.000 0.348 124 H C -0.965 174.327 175.328 -0.059 0.000 1.092 124 H CA -0.919 55.199 56.048 0.117 0.000 1.285 124 H CB 0.870 30.688 29.762 0.093 0.000 1.875 124 H HN 0.635 nan 8.280 nan 0.000 0.512 125 F N 3.585 123.235 119.950 -0.500 0.000 2.684 125 F HA 0.165 4.690 4.527 -0.002 0.000 0.334 125 F C 1.772 177.522 175.800 -0.082 0.000 1.170 125 F CA 2.768 60.512 58.000 -0.427 0.000 1.376 125 F CB 0.238 39.099 39.000 -0.231 0.000 1.056 125 F HN 0.937 nan 8.300 nan 0.000 0.632 126 G N 1.966 110.439 108.800 -0.545 0.000 2.220 126 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.269 126 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.269 126 G C 0.361 175.115 174.900 -0.243 0.000 0.977 126 G CA 0.500 45.425 45.100 -0.292 0.000 0.634 126 G HN 0.761 nan 8.290 nan 0.000 0.539 127 Q N -0.501 119.145 119.800 -0.256 0.000 2.382 127 Q HA 0.532 4.871 4.340 -0.002 0.000 0.229 127 Q C 1.376 177.220 176.000 -0.261 0.000 1.006 127 Q CA 0.026 55.713 55.803 -0.194 0.000 0.916 127 Q CB 0.731 29.384 28.738 -0.142 0.000 1.235 127 Q HN 0.287 nan 8.270 nan 0.000 0.512 128 K N 0.600 120.873 120.400 -0.211 0.000 2.393 128 K HA 0.118 4.437 4.320 -0.002 0.000 0.193 128 K C 0.753 177.198 176.600 -0.260 0.000 1.026 128 K CA 0.614 56.753 56.287 -0.247 0.000 1.064 128 K CB 0.266 32.641 32.500 -0.207 0.000 0.833 128 K HN 0.608 nan 8.250 nan 0.000 0.521 129 A N 0.539 123.232 122.820 -0.212 0.000 2.278 129 A HA 0.165 4.484 4.320 -0.002 0.000 0.212 129 A C 1.175 178.625 177.584 -0.223 0.000 1.213 129 A CA 0.167 52.082 52.037 -0.205 0.000 0.840 129 A CB -0.042 18.897 19.000 -0.103 0.000 0.866 129 A HN 0.304 nan 8.150 nan 0.000 0.489 130 I N -0.532 119.888 120.570 -0.249 0.000 4.081 130 I HA 0.211 4.380 4.170 -0.002 0.000 0.333 130 I C -0.833 175.198 176.117 -0.144 0.000 1.413 130 I CA 0.258 61.476 61.300 -0.137 0.000 1.110 130 I CB 0.810 38.637 38.000 -0.288 0.000 1.082 130 I HN 0.028 nan 8.210 nan 0.000 0.402 131 L N 1.084 122.106 121.223 -0.335 0.000 2.276 131 L HA 0.439 4.777 4.340 -0.002 0.000 0.286 131 L C -0.710 176.025 176.870 -0.225 0.000 1.024 131 L CA -0.227 54.518 54.840 -0.158 0.000 0.826 131 L CB 0.309 42.250 42.059 -0.196 0.000 1.211 131 L HN -0.127 nan 8.230 nan 0.000 0.422 132 F N 3.839 123.895 119.950 0.176 0.000 2.523 132 F HA 0.614 5.139 4.527 -0.004 0.000 0.329 132 F C -0.069 175.782 175.800 0.085 0.000 1.061 132 F CA -0.889 57.203 58.000 0.153 0.000 0.967 132 F CB 1.815 40.937 39.000 0.203 0.000 1.218 132 F HN 0.161 nan 8.300 nan 0.000 0.480 133 L N 4.921 126.242 121.223 0.164 0.000 2.388 133 L HA 0.586 4.925 4.340 -0.002 0.000 0.267 133 L C -2.766 174.162 176.870 0.097 0.000 0.995 133 L CA -2.332 52.452 54.840 -0.094 0.000 0.864 133 L CB 1.058 42.871 42.059 -0.410 0.000 1.216 133 L HN 0.167 nan 8.230 nan 0.000 0.430 134 P HA 0.258 nan 4.420 nan 0.000 0.271 134 P C -0.970 176.389 177.300 0.097 0.000 1.226 134 P CA 0.231 63.416 63.100 0.140 0.000 0.765 134 P CB 0.616 32.395 31.700 0.131 0.000 0.835 135 L N 5.636 126.941 121.223 0.137 0.000 2.330 135 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 135 L C -2.023 174.894 176.870 0.079 0.000 1.013 135 L CA -2.860 52.038 54.840 0.097 0.000 0.816 135 L CB 1.830 43.970 42.059 0.135 0.000 1.287 135 L HN 0.178 nan 8.230 nan 0.000 0.435 136 P HA -0.007 nan 4.420 nan 0.000 0.269 136 P C 0.035 177.347 177.300 0.020 0.000 1.217 136 P CA -0.053 63.064 63.100 0.028 0.000 0.783 136 P CB 0.903 32.611 31.700 0.014 0.000 0.898 137 V N 0.000 119.918 119.914 0.006 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 137 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 137 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556